FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 compounds in matrix 6 best compound-target hits listed 6 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).

Compounds × targets matrix

Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
Compound Best Mean Targets T01T05T06T09T11T16
Z15584023 0.894 0.857 3 0.85 0.83 0.89
Z15584023 0.892 0.846 3 0.89 0.84 0.81

Best compound-target hits

The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
Z15584023 T11
native IFP available
 T11
selection_import_t11
 0.894 1.000 0.698 native_similarity final_rank_score -25.663 -0.773417 15 6 Pose
Z15584023 T05
native IFP available
 T05
selection_import_t05
 0.892 1.000 0.692 native_similarity final_rank_score -28.2554 -0.918181 13 7 Pose
Z15584023 T01
native IFP available
 T01
selection_import_t01
 0.848 1.000 0.567 native_similarity final_rank_score -28.4311 -0.848319 18 5 Pose
Z15584023 T09
native IFP available
 T09
selection_import_t09
 0.837 1.000 0.535 native_similarity final_rank_score -26.0762 -0.838033 20 4 Pose
Z15584023 T06
native IFP available
 T06
selection_import_t06
 0.827 1.000 0.507 native_similarity final_rank_score -23.302 -0.733557 18 0 Pose
Z15584023 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -20.7685 -0.746016 13 2 Pose